Natural Product: ENC002898

NPs Basic Information

Download MOL File
Name
Tetrahydroaltersolanol B
Molecular Formula C16H20O6
IUPAC Name*
(2R,3S,4aS,9aS,10R)-2,3,8,10-tetrahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
SMILES
C[C@@]1(C[C@H]2[C@H](C[C@H]1O)C(=O)C3=C([C@@H]2O)C=C(C=C3O)OC)O
InChI
InChI=1S/C16H20O6/c1-16(21)6-10-8(5-12(16)18)15(20)13-9(14(10)19)3-7(22-2)4-11(13)17/h3-4,8,10,12,14,17-19,21H,5-6H2,1-2H3/t8-,10-,12+,14-,16-/m0/s1
InChIKey
GYPNJHLHXZTDFI-AGMUGAOZSA-N
Synonyms
Tetrahydroaltersolanol B; Tetrahydroaltersolanol-b; 7H9XZJ8YVD; 85483-70-1; (2R,3S,4aS,9aS,10R)-1,3,4,4a,9a,10-Hexahydro-2,3,8,10-tetrahydroxy-6-methoxy-3-methyl-9(2H)-anthracenone; UNII-7H9XZJ8YVD; CHEMBL2011665; 9(2H)-ANTHRACENONE, 1,3,4,4A,9A,10-HEXAHYDRO-2,3,8,10-TETRAHYDROXY-6-METHOXY-3-METHYL-, (2R-(2.ALPHA.,3.ALPHA.,4A.ALPHA.,9A.BETA.,10.ALPHA.))-; 9(2H)-Anthracenone, 1,3,4,4a,9a,10-hexahydro-2,3,8,10-tetrahydroxy-6-methoxy-3-methyl-, (2R-(2alpha,3alpha,4aalpha,9abeta,10alpha))-
CAS 85483-70-1
PubChem CID 70683135
ChEMBL ID CHEMBL2011665
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Anthracenes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 308.33 ALogp: 0.4
HBD: 4 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.62

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.348 MDCK Permeability: 0.00000725
Pgp-inhibitor: 0.008 Pgp-substrate: 0.462
Human Intestinal Absorption (HIA): 0.749 20% Bioavailability (F20%): 0.542
30% Bioavailability (F30%): 0.97

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.134 Plasma Protein Binding (PPB): 75.44%
Volume Distribution (VD): 0.911 Fu: 16.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.034 CYP1A2-substrate: 0.255
CYP2C19-inhibitor: 0.009 CYP2C19-substrate: 0.472
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.215
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.171
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.204

ADMET: Excretion

Clearance (CL): 14.437 Half-life (T1/2): 0.557

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.236
Drug-inuced Liver Injury (DILI): 0.221 AMES Toxicity: 0.096
Rat Oral Acute Toxicity: 0.069 Maximum Recommended Daily Dose: 0.189
Skin Sensitization: 0.601 Carcinogencity: 0.175
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.764
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.